4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid

C11H13BrFNO2 — CID 107591963

IUPAC4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
SMILESCc1cc(F)c(Br)cc1NCCCC(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-7-5-9(13)8(12)6-10(7)14-4-2-3-11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyOMBBQUIGHYXTKG-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.17
Rot. Bonds5

About 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid

4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid (PubChem CID 107591963) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
PubChem CID107591963
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
SMILESCc1cc(F)c(Br)cc1NCCCC(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-7-5-9(13)8(12)6-10(7)14-4-2-3-11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyOMBBQUIGHYXTKG-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
CID 107591926
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
N-[2-(4-bromo-5-fluoro-2-methylanilino)ethyl]acetamide
CID 107530080
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
4-amino-N-(5-bromo-4-fluoro-2-methylphenyl)butanamide
CID 107592166
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107593224
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
CID 107592905

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid?
The IUPAC name of 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid (CID 107591963) is 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid is Cc1cc(F)c(Br)cc1NCCCC(=O)O.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid?
The InChIKey is OMBBQUIGHYXTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-7-5-9(13)8(12)6-10(7)14-4-2-3-11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid?
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid has a molecular weight of 290.13 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid is sourced from PubChem (CID 107591963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).